高通量计算二维材料界面摩擦  

High-throughput calculation of interfacial friction of two-dimensional material

作　　者：崔子纯 杨莫涵 阮晓鹏 范晓丽[1] 周峰 刘维民[1,3] Cui Zi-Chun;Yang Mo-Han;Ruan Xiao-Peng;Fan Xiao-Li;Zhou Feng;Liu Wei-Min(Center of Advanced Lubrication and Seal Materials,School of Material Science and Engineering,Northwestern Polytechnic University,Xi’an 710072,China;Queen Mary University of London Engineering School,Northwestern Polytechnical University,Xi’an 710072,China;State Key Laboratory of Solid Lubrication,Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Lanzhou 730000,China)

机构地区：[1]西北工业大学材料学院,先进润滑与密封材料中心,西安710072 [2]西北工业大学,伦敦玛丽女王大学工程学院,西安710072 [3]中国科学院兰州化学物理研究所,固体润滑国家重点实验室,兰州730000

出　　处：《物理学报》2023年第2期219-229,共11页Acta Physica Sinica

基　　金：国家重点研发计划(批准号:2018YFB0703800);陕西省自然科学基金重点项目(批准号:2021JZ-07);陕西三秦学者高分子电磁功能材料创新团队资助的课题。

摘　　要：建立了基于第一性原理方法研究二维材料界面摩擦的高通量计算程序,该程序实现了自动化批量建模、批量提交任务、多任务并发计算,以及计算结果自动收集、处理和图像绘制,使用该程序可以节省时间.采用此程序计算了不同层间距离下双层氮化硼和双层石墨烯的滑移势能面,及层间界面摩擦力和摩擦系数.研究发现,随着层间距离减小,双层氮化硼界面的平均摩擦力近似线性增大,摩擦系数为0.11—0.17,双层石墨烯界面摩擦力先增大后减小再增大,其摩擦系数在12 nN载荷下达到最小值(0.014),这些结果与已有研究结果一致,验证了该计算程序的可靠性.此外还研究了表面氢化和氟化对双层氮化硼界面摩擦的影响,发现氟化氮化硼/氮化硼界面的摩擦系数更低.Friction generally occurs in the relative motion or the contact interface with the trend of relative motion,which impedes the relative motion and produces energy loss.Micro-scale friction is different from the macro-scale friction due to surface effects and other factors.It is necessary to study the friction behavior on a nano-scale.First-principles method is an important way to study and understand friction on a nano-scale.Nevertheless,the constructing of nearly a thousand models and the processing of a large number of data are very time consuming.In this paper,we establish a high-throughput computational program based on the first-principles method to study the interfacial friction of two-dimensional materials.The program realizes modeling,submitting computation tasks,multi-task concurrent calculation,data collection and processing,and image rendering of calculation results.All of these are done in batch automatically,which greatly saves researchers’time.In this work,this program is used to simulate the normal load by changing the distance between layers and calculate the potential energy surface of BN/BN and graphene/graphene bilayer sliding systems at a series of interlayer distances,as well as the interlayer friction forces and friction coefficients.The study finds that with the decrease of the interlayer distance,the averaged friction force at BN/BN interface increases approximately linearly,and the friction coefficient is in a range of 0.11–0.17.The friction force at graphene/graphene interface first increases,then decreases,and increases again.The friction coefficient reaches a minimum value(0.014)under a load of 12 nN,and these results are consistent with the previous results,verifying the reliability of the calculation program.In addition,we investigate the effect of surface hydrogenation and fluorination on the tribological property of the BN bilayer and find that the friction at the fluorinated BN/BN interface decreases,which is attributed to the smaller charge transfer at interface.Although the h

关 键 词：第一性原理方法 高通量计算 势能面 摩擦系数 

分 类 号：TB34[一般工业技术—材料科学与工程] O313.5[理学—一般力学与力学基础]